(3aS,6aR)-3-(pyridin-2-ylmethyl)-5-(1,3-thiazol-2-ylmethyl)-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one

• ChemBase ID: 397416
• Molecular Formular: C15H16N4O2S
• Molecular Mass: 316.37814
• Monoisotopic Mass: 316.09939677
• SMILES: N1(C(=O)O[C@H]2[C@@H]1CN(C2)Cc1nccs1)Cc1ncccc1
• Canonical SMILES: O=C1O[C@H]2[C@@H](N1Cc1ccccn1)CN(C2)Cc1nccs1
• InChI: InChI=1S/C15H16N4O2S/c20-15-19(7-11-3-1-2-4-16-11)12-8-18(9-13(12)21-15)10-14-17-5-6-22-14/h1-6,12-13H,7-10H2/t12-,13+/m0/s1
• InChIKey: XLDYMAUZGMGMSJ-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aR)-3-(pyridin-2-ylmethyl)-5-(1,3-thiazol-2-ylmethyl)-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one
• IUPAC Traditional name: (3aS,6aR)-3-(pyridin-2-ylmethyl)-5-(1,3-thiazol-2-ylmethyl)-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
• Synonyms: (3aS*,6aR*)-3-(2-pyridinylmethyl)-5-(1,3-thiazol-2-ylmethyl)hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.6536828
• LogD (pH = 7.4): 0.8726248
• Log P: 0.87618864
• Molar Refractivity: 80.3859 cm^3
• Polarizability: 31.70537 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.38
• LOG S: 0.01
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 4